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Date: Tuesday, 26-Nov-96 01:00:51 GMT
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<TITLE>  Computational Science: Atomic Structure Calculations </TITLE>
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 <!WA0><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/large_rainbow.gif"  >
 <!WA1><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/logo.gif"  >
 <h2> Computational Science: Atomic Structure Calculations </h2> 

<hr>
The wave equation describing the structure of an atom is a partial
differential equation of eigenvalue type.  High performance architectures
and efficient algorithms are needed to solve systems with three or more 
electrons.  The atomic structure project is concerned with the development of
software for the accurate determination of wave functions from
which a number of atomic properties can be predicted.  Of particular 
importance are properties associated with energy transfer mechanisms 
such as transition probabilities.  Over the years, an atomic structure
package has been developed. Currently a parallel version has been
implemented on a network of IBM Risc 6000/370 workstations using a
a sparse matrix eigenvalue solver. <p>
Much of this work was supported since 1978 by the Division of Chemical Sciences,
Office of Basic Energy Science, Office of Energy Research, U.S.
Department of Energy. An NSF grant No. ASC-9005687 for ``Parallel
Algorithms for the Many-Body Problem'' supported the work on parallel
algorithms.
<hr>
<h4> Faculty </h4> 

<a><!WA2><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
<!WA3><A HREF="http://www.vuse.vanderbilt.edu/~cff/cff.html">
 Fischer, Charlotte F.</A>, B.A., M.A. (British Columbia 1952, 1954),
 Ph.D. (Cambridge 1957). <p>

<h4> Postdoctoral Fellow </h4> 
<a><!WA4><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
<!WA5><a href="http://cswww.vuse.vanderbilt.edu/~perj/"> Jonsson, Per </a>

<h4> Ph. D. Students </h4>
<a><!WA6><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
 <!WA7><a href="http://cswww.vuse.vanderbilt.edu/~jhxi"> Xi, Jinhua
 </a><br>

<a><!WA8><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
<!WA9><a href="http://cswww.vuse.vanderbilt.edu/~misha/"> Mikail Saparov
</a><br>

<h4> Collaborators </h4> 
<a><!WA10><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
 Bieron, Jacek (Visiting Scientist, National Institute of Standards
and Technology, MD) <br>

<a><!WA11><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
<!WA12><a href="http://aniara.gsfc.nasa.gov/sam/brage.html">   Brage, Tomas </a>
   (National Research Council Fellow, Goddard Space Flight
     Center, MD) <br>

<a><!WA13><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
<!WA14><A HREF="http://www.ulb.ac.be/cpm"> Godefroid, Michel </A>
     (Senior Research Associate of the Belgian National Fund for 
     Scientific Research, Brussels) <br>
<a><!WA15><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
 Hansen, Jorgen (Van der Waals-Zeeman Laboratorium, Amsterdam) <br>
<a><!WA16><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
 Hibbert, Alan (Professor, Queen's University of Belfast) <br>
<a><!WA17><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
 Parpia, Farid A. (Research Scientist, POWERparallel systems, IBM) <br>

<h4> Recent Publications </A> </h4>
<a><!WA18><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
 <!WA19><a href="http://cswww.vuse.vanderbilt.edu/~cff/cas.html"> MCHF: algorithms, distributed computing </a><br>
<a><!WA20><img align=bottom src="http://cswww.vuse.vanderbilt.edu/~cff/small_rainbow.gif"> </a>
 <!WA21><a href="http://cswww.vuse.vanderbilt.edu/~cff/large.html"> Large-scale atomic structure calculations </a>

<h4> Computational Facilities </h4>
The group uses Sun workstations for Unix tasks. Large scale computation
and parallel applications are performed on 5 IBM 
Risc 6000/370 workstations, most with 2Gigabyte disks.
The group also has access to <!WA22><a href="http://vupacb.phy.vanderbilt.edu/">
VUPAC </a>switch.  Access to an SP2 parallel system is possible
 through a Joint Study Agreement with IBM, Kingston, NY. Through
  funding from the Department of Energy, Cray time is available from NERSC. <b>

<h4> Software </h4>
The MCHF atomic structure software is available from the Computer Physics
Communication Library at Belfast.  For information send a message with
the one word Help to cpcserver@daresbury.ac.uk .  


<hr>
<DL>
<DT> Phone Number:
<DD> (615) 322-2926
<DT> FAX Number:
<DD> (615) 343-5459
<DT> Electronic Mail:
<DD> cff@vuse.vanderbilt.edu
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